[email protected]
CAS 1204809-89-1 8-AZA-BICYCLO[3.2.1]OCT-2-ENE-3,8-DICARBOXYLIC ACID 8-TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 1204809-89-1

8-AZA-BICYCLO[3.2.1]OCT-2-ENE-3,8-DICARBOXYLIC ACID 8-TERT-BUTYL ESTER

  • Product code: SSC-021502
GET A QUOTE
Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1204809-89-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 2 In Stock Beijing Inquiry
0.25g ≥97% 2 In Stock Shanghai Inquiry
1g ≥97% 2 In Stock Hong Kong Inquiry
5g ≥97% 2 In Stock Shenzhen Inquiry

1204809-89-1 / 8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-3-carboxylic acid

8-(1,1-Dimethylethyl) 8-azabicyclo(3.2.1)oct-2-ene-3,8-dicarboxylate | 8-(1,1-Dimethylethyl) 8-azabicyclo[3.2.1]oct-2-ene-3,8-dicarboxylate | RefChem:311588

Standard CAS: 1204809-89-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1204809-89-1
Multi CAS
Yes
Molecular Formula
C13H19NO4
Molecular Weight
253.290000
Exact Mass
253.131408
SMILES
CC(C)(C)OC(=O)N1C2CCC1C=C(C2)C(=O)O
InChI
InChI=1S/C13H19NO4/c1-13(2,3)18-12(17)14-9-4-5-10(14)7-8(6-9)11(15)16/h6,9-10H,4-5,7H2,1-3H3,(H,15,16)
InChIKey
FDEKZKWYTOTCTN-UHFFFAOYSA-N
Synonyms
8-(1,1-Dimethylethyl) 8-azabicyclo(3.2.1)oct-2-ene-3,8-dicarboxylate 8-(1,1-Dimethylethyl) 8-azabicyclo[3.2.1]oct-2-ene-3,8-dicarboxylate RefChem:311588 8-Boc-8-azabicyclo[3.2.1]oct-2-ene-3-carboxylic Acid MFCD28401069

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.69
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.22
TPSA
66.84

LogP / Solubility

WLOGP
2.17
MLOGP
1.92
XLogP3
1.6
Consensus LogP
1.9
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us